3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 99 0 1 0 0 0 0 0999 V2000
2.2541 0.7082 2.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 -4.5497 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2247 1.6791 3.8880 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 3.2964 -1.0898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6467 2.7250 -2.3963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5061 -2.4290 -1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 0.5212 -1.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 0.8346 1.8557 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0947 -0.0073 -1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 3.6304 -3.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -2.6418 -3.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5441 -1.5675 -2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 -2.3685 1.7276 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9006 -3.2203 2.1732 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4754 -3.9128 0.9565 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4008 -0.8944 2.3047 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0224 -2.2242 0.1885 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4760 1.6713 3.0743 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6392 -3.5469 -0.2567 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0565 1.1919 2.8435 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8604 2.6222 1.9727 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9403 -4.7295 2.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1768 0.0831 1.2939 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6926 2.7503 0.9894 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9821 -0.3326 2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6471 1.7597 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 3.1068 3.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 1.2263 0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2370 -1.7186 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9331 -0.6813 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5981 -3.1283 2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1215 2.2727 -0.4373 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4827 -3.3684 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 1.7320 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 1.8083 -1.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1666 4.1964 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 -0.4700 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 0.4241 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 2.4139 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 -1.0394 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 2.9823 -2.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6916 2.8196 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3614 -2.1489 -2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3763 -1.1424 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1631 -0.4138 -1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 -1.1451 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8441 -0.3250 -2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8205 0.7734 -2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8438 0.7768 -2.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 -2.7725 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 -3.8788 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9925 -0.9452 3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 -1.4493 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 0.9137 3.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 2.5369 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6622 -5.2404 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -5.2948 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2320 -0.7631 3.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7585 -0.6698 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 3.7559 3.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 3.3153 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9186 -1.2875 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9153 -2.5474 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -4.0187 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -2.5203 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 -3.4558 3.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 1.4226 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8593 -3.0258 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9333 -4.3267 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 4.3706 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9848 4.9120 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6742 4.4510 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 1.2640 4.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 -5.3756 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6411 3.5026 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0503 -1.5721 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0147 -1.7534 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 0.5367 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 3.8604 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 2.7629 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 2.1942 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9634 -2.1728 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 -0.6819 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7521 -0.6179 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4647 -0.4272 -3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 1.2855 -3.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6684 0.4386 -3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1895 1.4508 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7617 0.5253 -3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4381 1.6989 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1006 0.9900 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 38 1 0 0 0 0
2 19 1 0 0 0 0
2 74 1 0 0 0 0
3 20 1 0 0 0 0
3 73 1 0 0 0 0
4 32 1 0 0 0 0
4 75 1 0 0 0 0
5 35 1 0 0 0 0
5 41 1 0 0 0 0
6 33 1 0 0 0 0
6 43 1 0 0 0 0
7 35 1 0 0 0 0
7 78 1 0 0 0 0
8 38 2 0 0 0 0
9 40 1 0 0 0 0
9 45 1 0 0 0 0
10 41 2 0 0 0 0
11 43 2 0 0 0 0
12 45 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
14 50 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 51 1 0 0 0 0
16 23 1 0 0 0 0
16 25 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
17 53 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
18 54 1 0 0 0 0
19 33 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 28 1 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 32 1 0 0 0 0
24 36 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 2 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 34 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 37 2 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 35 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 35 1 0 0 0 0
34 39 2 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
37 40 1 0 0 0 0
39 41 1 0 0 0 0
39 42 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
42 79 1 0 0 0 0
42 80 1 0 0 0 0
42 81 1 0 0 0 0
43 44 1 0 0 0 0
44 46 1 0 0 0 0
44 47 2 0 0 0 0
45 48 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
46 84 1 0 0 0 0
47 49 1 0 0 0 0
47 85 1 0 0 0 0
48 86 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
49 89 1 0 0 0 0
49 90 1 0 0 0 0
49 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-5-(acetyloxymethyl)-9,16,21,22-tetrahydroxy-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C37H42O12/c1-7-14(2)28(39)47-13-35(44)22-8-19(22)32(5)23(35)10-18-17(12-46-16(4)38)30(41)48-36(18)24(32)11-34(43)21-9-20(21)33(6)27(34)26(36)25-15(3)29(40)49-37(25,45)31(33)42/h7,19-24,31,42-45H,8-13H2,1-6H3/b14-7+/t19-,20-,21+,22+,23-,24+,31-,32+,33+,34+,35+,36+,37+/m1/s1
4.3 InChlKey
FYTGVSJFROTUKO-FFTXOPGASA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8O)O)C)C)O)COC(=O)C)C)O
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3C[C@@]6([C@H]7C[C@H]7[C@]8(C6=C5C9=C(C(=O)O[C@@]9([C@@H]8O)O)C)C)O)COC(=O)C)C)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
